4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

C32H40N4O6 — CID 18386831

IUPAC4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(Cc1ccncc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C32H40N4O6/c1-32(18-20-9-11-33-12-10-20,36-31(41)42-29-24-14-21-13-22(16-24)17-25(29)15-21)30(40)34-19-26(23-5-3-2-4-6-23)35-27(37)7-8-28(38)39/h2-6,9-12,21-22,24-26,29H,7-8,13-19H2,1H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)
InChIKeyFHWKJGGKOPURCR-UHFFFAOYSA-N
MW576.69 g/mol
LogP3.77
Rot. Bonds12

About 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 18386831) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID18386831
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Name4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(Cc1ccncc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C32H40N4O6/c1-32(18-20-9-11-33-12-10-20,36-31(41)42-29-24-14-21-13-22(16-24)17-25(29)15-21)30(40)34-19-26(23-5-3-2-4-6-23)35-27(37)7-8-28(38)39/h2-6,9-12,21-22,24-26,29H,7-8,13-19H2,1H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)
InChIKeyFHWKJGGKOPURCR-UHFFFAOYSA-N
XLogP3.77
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid (CID 18386831) is 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is CC(Cc1ccncc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is FHWKJGGKOPURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-32(18-20-9-11-33-12-10-20,36-31(41)42-29-24-14-21-13-22(16-24)17-25(29)15-21)30(40)34-19-26(23-5-3-2-4-6-23)35-27(37)7-8-28(38)39/h2-6,9-12,21-22,24-26,29H,7-8,13-19H2,1H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39).
What are the key properties of 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid?
4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 576.69 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).